N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[3-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 227255
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: n1(nc(ccc1=O)c1ccc(cc1)F)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cn1nc(ccc1=O)c1ccc(cc1)F)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H27FN4O2/c23-18-8-6-16(7-9-18)19-10-11-22(29)27(25-19)15-21(28)24-14-17-4-3-13-26-12-2-1-5-20(17)26/h6-11,17,20H,1-5,12-15H2,(H,24,28)/t17-,20+/m0/s1
• InChIKey: YRBJIDYHHRIDGU-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[3-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide

登记号

• PubChem SID: 164283165
• PubChem CID: 71754386

理论计算性质

• Acid pKa: 14.754084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3131523
• LogD (pH = 7.4): 0.006431804
• Log P: 2.060074
• 摩尔折射率: 110.6025 cm^3
• 极化性: 41.698017 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds